CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
659,343 | CC1(C)Cc2c(C#N)c(NCCN3CCOCC3)nc(-c3ccco3)c2CO1 |
659,347 | N#Cc1c(N)sc(=S)c2c1CCCCC2 |
659,356 | Cc1cc(N2CCCC2)nc(-c2ccccc2O)n1 |
659,384 | N#CC(C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCCCC1 |
659,388 | CCc1ccc2c(c1)C(C)=CC(C)(C)N2 |
659,389 | Cn1c(=O)[nH]c(=O)c2c1nc(SCC(O)CO)n2Cc1ccccc1Cl |
659,394 | N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCCCC1 |
659,397 | C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCCC1 |
659,402 | O=C(O)c1cc2cccc(S(=O)(=O)N3CCOCC3)c2cc1O |
659,403 | CC1(C)Cc2c(C#N)c(NCCc3ccccc3)nc(-c3ccco3)c2CO1 |
659,404 | O=C1OC2CCC1(c1ccccc1)C2 |
659,413 | O=C1c2ccccc2-c2onc3ccc(NCc4ccco4)c1c23 |
659,423 | CC(=O)c1c(C(C)=O)c(C)n(NC(=O)c2ccccc2O)c1C |
659,425 | COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1 |
659,436 | CN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1 |
659,439 | CC1(C)Cc2c(C#N)c(NCC3CCCO3)nc(-c3ccco3)c2CO1 |
659,450 | Cc1cc(=O)oc(C)c1C(=O)Nc1ccc2nsnc2c1 |
659,454 | CCC12CN3CC(CC)(CN(C1)C3c1c(O)ccc3ccccc13)C2=O |
659,456 | COCCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12 |
659,460 | C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1 |
659,470 | CCN1CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1 |
659,475 | COCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCCC1 |
659,478 | C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1 |
659,479 | C=CCn1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21 |
659,480 | CCCCN(CCCC)c1nc2ccccc2nc1C(C#N)C(=O)NCCCOC |
659,481 | Cc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1 |
659,482 | N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCOCC1 |
659,494 | CC1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NC2CCCCC2)CC1 |
659,498 | CC1=CC(C#N)(C#N)C(C#N)(C#N)C(c2ccccc2)N1 |
659,500 | O=C1c2cccc3cccc(c23)C(=O)N1c1nncs1 |
659,503 | Nc1cc(N)c(OCC(F)(F)F)cc1OCC(F)(F)F |
659,507 | O=c1c(-c2ccccc2)[n+]([O-])c2ccccc2n1O |
659,512 | N#CC(C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1 |
659,513 | CC(C)OC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(Br)o3)nc2c1Br |
659,514 | Cc1ccc(C(=O)Nc2nnc(-c3cccs3)s2)cc1C |
659,515 | CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1 |
659,525 | COCCCNC(=O)c1c(N)n(-c2cccc(S(N)(=O)=O)c2)c2nc3ccccc3nc12 |
659,542 | COCCNC(=O)c1c(N)n(-c2cccc(C)c2)c2nc3ccccc3nc12 |
659,543 | COc1ccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c2c1 |
659,547 | COCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12 |
659,552 | COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C(C)N1CCN(C2CCCCC2)CC1 |
659,572 | CCOC(=O)c1cn(CC)c2cc(N3CCCCC3)c(F)cc2c1=O |
659,575 | CCSc1nnc(NC(=O)C(C(F)(F)F)C(F)(F)F)s1 |
659,579 | Cc1cc(NCCCN)nc(-c2ccccc2O)n1 |
659,602 | CCOC(=O)N1CCN(C(=O)c2cc3c(ccc4ccccc43)oc2=O)CC1 |
659,605 | CC(C)C1Cc2c(C#N)c(N)sc(=S)c2CO1 |
659,606 | O=C(O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 |
659,607 | CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1 |
659,624 | CCN(CC)c1ccc(/N=C/c2c(O)n(-c3ccccc3C)c(=O)[nH]c2=O)cc1 |
659,626 | CCOC(=O)CC1(C)NC(=O)c2c(C)sc(C(=O)OCC)c2N1 |
659,631 | CCCCn1c(O)c(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O |
659,633 | COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 |
659,644 | CCN(CC)c1nc(C#N)cc(-c2ccc(OC)cc2)n1 |
659,648 | COc1ccc2c(c1)n([O-])c1c([n+]2=O)CCC1 |
659,653 | O=S(=O)(NCc1cccnc1)c1cccc2nsnc12 |
659,656 | CC1CN(c2nc3ccccc3nc2C(C#N)C(=O)NC2CCCCC2)CC(C)O1 |
659,669 | CCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2 |
659,671 | CCCCCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 |
659,672 | Cc1ccc(NC(=O)c2cc(N3CCOCC3)nc3ccccc23)cc1 |
659,673 | CCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)C(=O)NCCc2ccccc2)CC1 |
659,675 | Cc1c(/N=C/c2c(O)n(CCc3ccc(F)cc3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C |
659,679 | Cc1cc(-c2ccc(F)cc2)nc2cc(C(N)=O)nn12 |
659,682 | N#CC1(C#N)C2=C(CCCC2)NC(c2ccccc2)C1(C#N)C#N |
659,683 | CCOC(=O)NC(Nc1sc2c(c1C(=O)OC)CCN(C)C2)(C(F)(F)F)C(F)(F)F |
659,689 | CC(C)CC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 |
659,691 | CC1(C)Cc2[nH]c(=O)c(C#N)cc2CS1 |
659,705 | COc1ccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)cc1 |
659,722 | COC(=O)c1c(=O)n(O)c2ccc(OC)cc2[n+]1[O-] |
659,723 | COCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1 |
659,725 | O=c1[nH]c2ccccc2nc1Cc1ccccc1 |
659,727 | O=C(c1cc(N2CCCCC2)nc2ccccc12)N1CCOCC1 |
659,745 | CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1 |
659,747 | N#CC12C(N)=NC3(OCCO3)C1(C#N)C1=C(CCC1)NC2c1ccccc1 |
659,749 | CC(NC(=O)NCCCC(=O)O)(C(F)(F)F)C(F)(F)F |
659,752 | Cc1ccc(C)n1Cc1ccc(C(=O)O)cc1 |
659,760 | CC(=O)c1c(C)n([O-])c2cc(C)ccc2[n+]1=O |
659,766 | Cc1csc(NC(=O)c2ccccc2O)n1 |
659,774 | CCOC(=O)c1sc(C)c2c1NC1(CCCCC1)NC2=O |
659,777 | CC1=CC2(C#N)C3(N=C(N)C2(C#N)C(c2ccccc2)N1)OCCO3 |
659,778 | O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1F |
659,782 | O=C(Nc1ccccc1)c1cc(N2CCOCC2)nc2ccccc12 |
659,784 | CCOC(=O)c1sc(C)c2c1NC(C)(c1cccs1)NC2=O |
659,785 | Nc1nonc1-c1noc(-c2ccccc2)n1 |
659,787 | COC(=O)c1ccc(CSc2ncnc3c2sc2nc(N4CCOCC4)c4c(c23)CCCC4)o1 |
659,790 | Cc1cccc(NC(=O)c2cc(N3CCOCC3)nc3ccccc23)c1 |
659,802 | CCCCCCn1c(O)c(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)[nH]c1=O |
659,803 | Cc1cc(C(=O)OCCO)c(C#N)c(N)n1 |
659,804 | CC1(C)Cc2nc(NCCCO)c(C#N)cc2CO1 |
659,806 | C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1 |
659,807 | CCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1 |
659,811 | O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1CN1CCOCC1 |
659,818 | O=C(NCc1ccco1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 |
659,819 | CCCCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 |
659,825 | N#Cc1c(N)n(CCOC(=O)c2cccc(Br)c2)c2nc3ccccc3nc12 |
659,844 | CCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N |
659,846 | Cc1c(/N=C/c2c(O)n(C3CCCCC3)c(=O)[nH]c2=O)c(=O)n(-c2ccccc2)n1C |
659,849 | Cc1cc(N2CCCCCC2)nc(-c2ccccc2O)n1 |
659,853 | CCOC(=O)CSC1=C(C#N)C(c2ccccc2C)C2=C(CCCC2=O)N1 |
659,856 | C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Cl)cc1 |
659,858 | COC(=O)c1sc(NC(=O)c2oc3ccccc3c2C)nc1C |
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